Dear sir, am glad for the info thanks, but first if my celldm(4) = -0.7724 Sir is d -ve sign allowed note that i got this from cos(ab) where a and b r in bohr, secondly hw do l locate my answer? afta d vc relax cos ve done it using example03 of the expresso. THANKS
On 4/24/11, Stefano de Gironcoli <degironc at sissa.it> wrote: > the simplest way to optimize the cell of your system would be to use > vc-relax choosing bfgs or damp dynamics. as a default I would begin > with bfgs > > stefano > > Quoting Abolore Musari <abmus007 at gmail.com>: > >> Dear QE User, l want to ask if for instance am workn on orthorhombic >> sys r we going to perform lattice constant optimization for b and c >> also afer performing for a. THANKS MUSARI, A. A DEPT OF PHY UNAAB >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
